(1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

C21H27NO2S — CID 72699717

IUPAC(1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCCCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIInChI=1S/C21H27NO2S/c1-3-4-5-6-16-9-15-13-22-8-7-14-10-20(24-2)19(23)11-17(14)18(22)12-21(15)25-16/h9-11,18,23H,3-8,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPLCWEVBEXIVMCL-SFHVURJKSA-N
MW357.52 g/mol
LogP4.85
Rot. Bonds5

About (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 72699717) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699717
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCCCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIInChI=1S/C21H27NO2S/c1-3-4-5-6-16-9-15-13-22-8-7-14-10-20(24-2)19(23)11-17(14)18(22)12-21(15)25-16/h9-11,18,23H,3-8,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPLCWEVBEXIVMCL-SFHVURJKSA-N
XLogP4.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699717) is (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is CCCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2.
What is the InChIKey of (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is PLCWEVBEXIVMCL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-3-4-5-6-16-9-15-13-22-8-7-14-10-20(24-2)19(23)11-17(14)18(22)12-21(15)25-16/h9-11,18,23H,3-8,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 357.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 72699717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).